2-amino-2-formyl-4-methylsulfanylbutanamide

C6H12N2O2S — CID 57101655

IUPAC2-amino-2-formyl-4-methylsulfanylbutanamide
SMILESCSCCC(N)(C=O)C(N)=O
InChIInChI=1S/C6H12N2O2S/c1-11-3-2-6(8,4-9)5(7)10/h4H,2-3,8H2,1H3,(H2,7,10)
InChIKeyXPIAJLDEVAQHIZ-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.88
Rot. Bonds5

About 2-amino-2-formyl-4-methylsulfanylbutanamide

2-amino-2-formyl-4-methylsulfanylbutanamide (PubChem CID 57101655) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-amino-2-formyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-amino-2-formyl-4-methylsulfanylbutanamide
PubChem CID57101655
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name2-amino-2-formyl-4-methylsulfanylbutanamide
SMILESCSCCC(N)(C=O)C(N)=O
InChIInChI=1S/C6H12N2O2S/c1-11-3-2-6(8,4-9)5(7)10/h4H,2-3,8H2,1H3,(H2,7,10)
InChIKeyXPIAJLDEVAQHIZ-UHFFFAOYSA-N
XLogP-0.88
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
(2S)-2-amino-2-methyl-5-methylsulfanylpentanamide
CID 10442235
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
2,4-bis(methylsulfanyl)-2-sulfanylbutanal
CID 89115646
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
(2R)-2-amino-2-(3-methylbutylsulfonyl)-4-methylsulfanylbutanamide;hydrochloride
CID 87710817
(2S)-2-formamido-2-methyl-4-methylsulfanylbutanoic acid
CID 174532467
2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid
CID 140671808
2,2-dimethyl-3-(4-methylsulfanylbutylamino)propanamide
CID 106275046
4-amino-4-methyl-5-oxopentanamide
CID 20716475
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-formyl-4-methylsulfanylbutanamide?
The IUPAC name of 2-amino-2-formyl-4-methylsulfanylbutanamide (CID 57101655) is 2-amino-2-formyl-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-amino-2-formyl-4-methylsulfanylbutanamide?
The canonical SMILES for 2-amino-2-formyl-4-methylsulfanylbutanamide is CSCCC(N)(C=O)C(N)=O.
What is the InChIKey of 2-amino-2-formyl-4-methylsulfanylbutanamide?
The InChIKey is XPIAJLDEVAQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-11-3-2-6(8,4-9)5(7)10/h4H,2-3,8H2,1H3,(H2,7,10).
What are the key properties of 2-amino-2-formyl-4-methylsulfanylbutanamide?
2-amino-2-formyl-4-methylsulfanylbutanamide has a molecular weight of 176.24 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-formyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 57101655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).